N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide

C22H26BrN3O4 — CID 4961142

IUPACN-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)C(C)Oc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C22H26BrN3O4/c1-5-6-19(27)24-18-9-7-16(8-10-18)22(29)26-25-21(28)15(4)30-20-13(2)11-17(23)12-14(20)3/h7-12,15H,5-6H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyCOXQWXCMHWUYJR-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.03
Rot. Bonds7

About N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide

N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide (PubChem CID 4961142) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide
PubChem CID4961142
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC NameN-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)C(C)Oc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C22H26BrN3O4/c1-5-6-19(27)24-18-9-7-16(8-10-18)22(29)26-25-21(28)15(4)30-20-13(2)11-17(23)12-14(20)3/h7-12,15H,5-6H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyCOXQWXCMHWUYJR-UHFFFAOYSA-N
XLogP4.03
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethylbenzamide
CID 17234385
N-[4-[[2-(4-methylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide
CID 4928641
N'-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]-4-(2-methylpropoxy)benzohydrazide
CID 4961190
N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide
CID 17174576
4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N,N-dipropylbenzamide
CID 17196225
N-(4-acetamidophenyl)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 4960935
N-[4-[[2-(3-methylphenoxy)propanoylamino]carbamoyl]phenyl]pentanamide
CID 4931446
N-[4-[2-(2,6-dimethylphenoxy)propanoylamino]phenyl]butanamide
CID 17202534
N-[4-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamoyl]phenyl]pentanamide
CID 4926324
N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide
CID 4928728
propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4961187
2-(4-bromo-2,6-dimethylphenoxy)-N'-(3-phenylpropanoyl)propanehydrazide
CID 4961108

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide?
The IUPAC name of N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide (CID 4961142) is N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)NNC(=O)C(C)Oc2c(C)cc(Br)cc2C)cc1.
What is the InChIKey of N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide?
The InChIKey is COXQWXCMHWUYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-5-6-19(27)24-18-9-7-16(8-10-18)22(29)26-25-21(28)15(4)30-20-13(2)11-17(23)12-14(20)3/h7-12,15H,5-6H2,1-4H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide?
N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide has a molecular weight of 476.37 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide is sourced from PubChem (CID 4961142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).